7UE7
| PANK3 complex structure with compound PZ-3883 | Descriptor: | 1,2-ETHANEDIOL, 6-{4-[(4-cyclopropyl-3-fluorophenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile, ACETATE ION, ... | Authors: | White, S.W, Yun, M, Lee, R.E. | Deposit date: | 2022-03-21 | Release date: | 2023-03-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Discovery of hPANK Activators with Improved Pharmacological Properties To Be Published
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4O3V
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5SWD
| Structure of the adenine riboswitch aptamer domain in an intermediate-bound state | Descriptor: | ADENINE, MAGNESIUM ION, Vibrio vulnificus strain 93U204 chromosome II, ... | Authors: | Stagno, J.R, Wang, Y.-X, Liu, Y, Bhandari, Y.R, Conrad, C.E, Nelson, G, Li, C, Wendel, D.R, White, T.A, Barty, A, Tuckey, R.A, Zatsepin, N.A, Grant, T.D, Fromme, P, Tan, K, Ji, X, Spence, J.C.H. | Deposit date: | 2016-08-08 | Release date: | 2016-11-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structures of riboswitch RNA reaction states by mix-and-inject XFEL serial crystallography. Nature, 541, 2017
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7N06
| SARS-CoV-2 Nsp15 endoribonuclease post-cleavage state | Descriptor: | RNA (5'-R(*AP*UP*A)-3'), Uridylate-specific endoribonuclease | Authors: | Frazier, M.N, Dillard, L.B, Krahn, J.M, Stanley, R.E. | Deposit date: | 2021-05-25 | Release date: | 2021-06-02 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (2.2 Å) | Cite: | Characterization of SARS2 Nsp15 nuclease activity reveals it's mad about U. Nucleic Acids Res., 49, 2021
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2FDP
| Crystal structure of beta-secretase complexed with an amino-ethylene inhibitor | Descriptor: | Beta-secretase 1, N1-((2S,3S,5R)-3-AMINO-6-(4-FLUOROPHENYLAMINO)-5-METHYL-6-OXO-1-PHENYLHEXAN-2-YL)-N3,N3-DIPROPYLISOPHTHALAMIDE | Authors: | Yang, W, Lu, W, Lu, Y, Zhong, M, Sun, J, Thomas, A.E, Wilkinson, J.M, Fucini, R.V, Lam, M, Randal, M, Shi, X.P, Jacobs, J.W, McDowell, R.S, Gordon, E.M, Ballinger, M.D. | Deposit date: | 2005-12-14 | Release date: | 2006-01-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Aminoethylenes: a tetrahedral intermediate isostere yielding potent inhibitors of the aspartyl protease BACE-1. J.Med.Chem., 49, 2006
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7UE8
| PANK3 complex structure with compound PZ-3890 | Descriptor: | 1,2-ETHANEDIOL, 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropyl-3-fluorophenyl)ethan-1-one, ACETATE ION, ... | Authors: | White, S.W, Yun, M, Lee, R.E. | Deposit date: | 2022-03-21 | Release date: | 2023-03-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Relief of CoA sequestration and restoration of mitochondrial function in a mouse model of propionic acidemia. J Inherit Metab Dis, 46, 2023
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7NP7
| Structure of an intact ESX-5 inner membrane complex, Composite C1 model | Descriptor: | ESX-5 secretion system ATPase EccB5, ESX-5 secretion system protein EccC5, ESX-5 secretion system protein EccD5, ... | Authors: | Fahrenkamp, D, Bunduc, C.M, Wald, J, Ummels, R, Bitter, W, Houben, E.N.G, Marlovits, T.C. | Deposit date: | 2021-02-26 | Release date: | 2021-06-02 | Method: | ELECTRON MICROSCOPY (4.03 Å) | Cite: | Structure and dynamics of a mycobacterial type VII secretion system. Nature, 593, 2021
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6I8A
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1KLU
| Crystal structure of HLA-DR1/TPI(23-37) complexed with staphylococcal enterotoxin C3 variant 3B2 (SEC3-3B2) | Descriptor: | ENTEROTOXIN TYPE C-3, HLA CLASS II HISTOCOMPATIBILITY ANTIGEN, DR ALPHA CHAIN, ... | Authors: | Sundberg, E.J, Sawicki, M.W, Andersen, P.S, Sidney, J, Sette, A, Mariuzza, R.A. | Deposit date: | 2001-12-12 | Release date: | 2002-08-02 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Minor structural changes in a mutated human melanoma antigen correspond to dramatically enhanced stimulation of a CD4+ tumor-infiltrating lymphocyte line. J.Mol.Biol., 319, 2002
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5K3E
| Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Asp110Asn/Glycolate - Cocrystallized | Descriptor: | CHLORIDE ION, Fluoroacetate dehalogenase, GLYCOLIC ACID | Authors: | Mehrabi, P, Kim, T.H, Prosser, S.R, Pai, E.F. | Deposit date: | 2016-05-19 | Release date: | 2017-02-01 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | The role of dimer asymmetry and protomer dynamics in enzyme catalysis. Science, 355, 2017
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3BR9
| Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor | Descriptor: | (2R)-2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia diazin-7-yl}oxy)propanamide, RNA-directed RNA polymerase | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | Deposit date: | 2007-12-21 | Release date: | 2008-12-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 1: exploration of 7'-substitution of benzothiadiazine. Bioorg.Med.Chem.Lett., 18, 2008
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3SLP
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1CIK
| RECOMBINANT SPERM WHALE MYOGLOBIN I99A MUTANT (MET) | Descriptor: | PROTEIN (MYOGLOBIN), PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | Authors: | Liong, E.C, Phillips Jr, G.N. | Deposit date: | 1999-04-01 | Release date: | 1999-04-09 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Waterproofing the heme pocket. Role of proximal amino acid side chains in preventing hemin loss from myoglobin. J.Biol.Chem., 276, 2001
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3BSC
| Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor | Descriptor: | 5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one, RNA-directed RNA polymerase | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | Deposit date: | 2007-12-23 | Release date: | 2008-12-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 1: exploration of 7'-substitution of benzothiadiazine. Bioorg.Med.Chem.Lett., 18, 2008
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4NYT
| L-Ficolin Complexed to Phosphocholine | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, CALCIUM ION, ... | Authors: | Laffly, E, Gaboriaud, C, Martin, L, Thielens, N. | Deposit date: | 2013-12-11 | Release date: | 2014-10-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Human L-ficolin recognizes phosphocholine moieties of pneumococcal teichoic Acid J.Immunol., 193, 2014
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5TLD
| Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the phenylamino-substituted estrogen, (8R,9S,13S,14S,17S)-13-methyl-17-(phenylamino)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol | Descriptor: | (8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-phenylazanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol, Estrogen receptor, NUCLEAR RECEPTOR COACTIVATOR 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-10-11 | Release date: | 2017-01-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.375 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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2FJS
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6TFR
| Linalool Dehydratase Isomerase C180A mutant | Descriptor: | 1,2-ETHANEDIOL, Linalool dehydratase-isomerase protein LDI | Authors: | Cuetos, A, Zukic, E, Danesh-Azari, H.R, Grogan, G. | Deposit date: | 2019-11-14 | Release date: | 2020-10-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Mutational Analysis of Linalool Dehydratase Isomerase Suggests That Alcohol and Alkene Transformations Are Catalyzed Using Noncovalent Mechanisms Acs Catalysis, 2020
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5TH6
| Structure determination of a potent, selective antibody inhibitor of human MMP9 (apo MMP9) | Descriptor: | CALCIUM ION, Matrix metalloproteinase-9,Matrix metalloproteinase-9, ZINC ION | Authors: | Appleby, T.C, Greenstein, A.E, Kwon, H.J. | Deposit date: | 2016-09-29 | Release date: | 2017-03-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Biochemical characterization and structure determination of a potent, selective antibody inhibitor of human MMP9. J. Biol. Chem., 292, 2017
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1FRG
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7UGF
| First bromodomain of BRD4 liganded with BMS-536924 | Descriptor: | (3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | Authors: | Schonbrunn, E, Bikowitz, M. | Deposit date: | 2022-03-24 | Release date: | 2023-04-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Structural basis of CBP and EP300 interaction with kinase inhibitors To Be Published
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6IBJ
| Copper binding protein from Laetisaria arvalis (LaX325) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Auxiliary activity CAZyme, COPPER (II) ION | Authors: | Frandsen, K.E.H, Tandrup, T, Labourel, A, Haon, M, Berrin, J.-G, Lo Leggio, L. | Deposit date: | 2018-11-30 | Release date: | 2019-11-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A fungal family of lytic polysaccharide monooxygenase-like copper proteins. Nat.Chem.Biol., 16, 2020
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7UG1
| CDK2 liganded with para chloro ANS | Descriptor: | 1,2-ETHANEDIOL, 8-(4-chloroanilino)naphthalene-1-sulfonic acid, Cyclin-dependent kinase 2, ... | Authors: | Schonbrunn, E, Martin, M. | Deposit date: | 2022-03-23 | Release date: | 2023-04-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Allosteric inhibitors of CDK2 To Be Published
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5Q0C
| Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonylurea and with fructose-2,6-diphosphate | Descriptor: | 2,6-di-O-phosphono-beta-D-fructofuranose, Fructose-1,6-bisphosphatase isozyme 2, N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(4-methoxyphenyl)thiophene-2-sulfonamide | Authors: | Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-04-18 | Release date: | 2019-01-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the
allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonylurea and with f2,6p To be published
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7UG5
| Second bromodomain of BRD3 liganded with BMS-536924 | Descriptor: | (3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 3 | Authors: | Schonbrunn, E, Bikowitz, M. | Deposit date: | 2022-03-23 | Release date: | 2023-04-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural basis of CBP and EP300 interaction with kinase inhibitors To Be Published
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